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Commit d46330b9 authored by Henning Glawe's avatar Henning Glawe
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clarify by introducing GGA_C_B3LYP_x_qe

parent a6eee81b
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...@@ -1157,7 +1157,9 @@ LIBXC_SHORTCUT = { ...@@ -1157,7 +1157,9 @@ LIBXC_SHORTCUT = {
}, },
"0.810*GGA_C_LYP+GGA_X_B88+0.190*LDA_C_VWN": { "0.810*GGA_C_LYP+GGA_X_B88+0.190*LDA_C_VWN": {
'xc_terms': [{ 'xc_terms': [{
'XC_functional_name': "GGA_XC_B3LYP_x_qe", 'XC_functional_name': "GGA_X_B88",
}, {
'XC_functional_name': "GGA_C_B3LYP_x_qe",
}] }]
}, },
"GGA_C_PBE+0.750*GGA_X_PBE+0.250*HF_X": { "GGA_C_PBE+0.750*GGA_X_PBE+0.250*HF_X": {
......
...@@ -666,7 +666,7 @@ qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0) ...@@ -666,7 +666,7 @@ qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0)
] ]
qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0) qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0)
{ {
"XC_functional": "GGA_XC_B3LYP_x_qe", "XC_functional": "GGA_C_B3LYP_x_qe+GGA_X_B88",
"x_qe_xc_icorr": 12, "x_qe_xc_icorr": 12,
"x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)", "x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)",
"x_qe_xc_icorr_name": "b3lp", "x_qe_xc_icorr_name": "b3lp",
...@@ -682,7 +682,10 @@ qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0) ...@@ -682,7 +682,10 @@ qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0)
} }
[ [
{ {
"XC_functional_name": "GGA_XC_B3LYP_x_qe" "XC_functional_name": "GGA_C_B3LYP_x_qe"
},
{
"XC_functional_name": "GGA_X_B88"
} }
] ]
qe_xc: 0.00 SLA PW PBX PBC (1434) qe_xc: 0.00 SLA PW PBX PBC (1434)
......
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